MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01974050

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])CC(c1c2c([nH]c1-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c25-24(26)15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)23-22(21)17-11-5-2-6-12-17/h1-14,19,23H,15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.722 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.50816	SlogP: 5.2435	Reactive groups: 1

Topological Properties
Globularity: 0.260144	Sterimol/B1: 2.92279	Sterimol/B2: 5.09189	Sterimol/B3: 6.52058
Sterimol/B4: 6.95738	Sterimol/L: 13.7691

Surface and Volume Properties
Accessible surface: 561.64	Positive charged surface: 284.369	Negative charged surface: 277.271	Volume: 329.625
Hydrophobic surface: 475.05	Hydrophilic surface: 86.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.